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	hartrees
Energy at 0K	-192.969429
Energy at 298.15K	-192.975317
HF Energy	-192.969429
Nuclear repulsion energy	119.468796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3182	3182	5.67	64.10	0.58	0.73
2	A	3119	3119	0.00	11.26	0.75	0.86
3	A	3051	3051	6.45	331.73	0.00	0.00
4	A	1813	1813	198.08	13.23	0.54	0.70
5	A	1440	1440	29.69	11.88	0.60	0.75
6	A	1433	1433	0.00	8.55	0.75	0.86
7	A	1356	1356	18.99	1.33	0.59	0.74
8	A	1068	1068	0.03	1.72	0.13	0.23
9	A	859	859	0.00	0.24	0.75	0.86
10	A	810	810	1.27	15.60	0.10	0.18
11	A	381	381	1.81	0.52	0.65	0.79
12	A	30	30	0.00	0.21	0.75	0.86
13	B	3182	3182	10.91	52.30	0.75	0.86
14	B	3126	3126	14.82	94.25	0.75	0.86
15	B	3045	3045	0.81	1.79	0.75	0.86
16	B	1458	1458	20.73	0.01	0.75	0.86
17	B	1427	1427	0.10	1.03	0.75	0.86
18	B	1375	1375	92.21	0.02	0.75	0.86
19	B	1242	1242	43.10	5.21	0.75	0.86
20	B	1099	1099	3.00	0.16	0.75	0.86
21	B	885	885	4.21	1.23	0.75	0.86
22	B	534	534	15.24	1.06	0.75	0.86
23	B	492	492	0.35	0.36	0.75	0.86
24	B	138	138	0.04	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.182
O2	0.000	0.000	1.396
C3	0.000	1.284	-0.611
C4	0.000	-1.284	-0.611
H5	-0.001	2.143	0.065
H6	0.001	-2.143	0.065
H7	0.883	1.323	-1.265
H8	-0.881	1.323	-1.267
H9	-0.883	-1.323	-1.265
H10	0.881	-1.323	-1.267

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2132	1.5090	1.5090	2.1467	2.1467	2.1507	2.1509	2.1507	2.1509
O2	1.2132		2.3818	2.3818	2.5228	2.5228	3.1000	3.1008	3.1000	3.1008
C3	1.5090	2.3818		2.5676	1.0936	3.4933	1.0996	1.0996	2.8291	2.8287
C4	1.5090	2.3818	2.5676		3.4933	1.0936	2.8291	2.8287	1.0996	1.0996
H5	2.1467	2.5228	1.0936	3.4933		4.2870	1.7954	1.7955	3.8166	3.8167
H6	2.1467	2.5228	3.4933	1.0936	4.2870		3.8166	3.8167	1.7954	1.7955
H7	2.1507	3.1000	1.0996	2.8291	1.7954	3.8166		1.7641	3.1811	2.6459
H8	2.1509	3.1008	1.0996	2.8287	1.7955	3.8167	1.7641		2.6459	3.1790
H9	2.1507	3.1000	2.8291	1.0996	3.8166	1.7954	3.1811	2.6459		1.7641
H10	2.1509	3.1008	2.8287	1.0996	3.8167	1.7955	2.6459	3.1790	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.123	C1	C3	H7	110.081
C1	C3	H8	110.103	C1	C4	H6	110.123
C1	C4	H9	110.081	C1	C4	H10	110.103
O2	C1	C3	121.703	O2	C1	C4	121.703
C3	C1	C4	116.594	H5	C3	H7	109.892
H5	C3	H8	109.910	H6	C4	H9	109.892
H6	C4	H10	109.910	H7	C3	H8	106.674
H9	C4	H10	106.674

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.434
2	O	-0.961
3	C	0.971
4	C	0.971
5	H	-0.282
6	H	-0.282
7	H	0.004
8	H	0.004
9	H	0.004
10	H	0.004

<r²>	81.802
(<r²>)^1/2	9.044

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)